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thermo_style.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>
</CENTER>
<HR>
<H3>thermo_style command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>thermo_style style args
</PRE>
<UL><LI>style = <I>one</I> or <I>multi</I> or <I>granular</I> or <I>custom</I>
<LI>args = list of arguments for a particular style
<PRE> <I>one</I> args = none
<I>multi</I> args = none
<I>granular</I> args = none
<I>custom</I> args = list of attributes
possible attributes = step, atoms, cpu, temp, press, pe, ke, eng,
evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail,
vol, lx, ly, lz, pxx, pyy, pzz, pxy, pxz, pyz
gke, grot, tave, pave, eave, peave, t_ID
step = timestep
atoms = # of atoms
cpu = elapsed CPU time
temp = temperature
press = pressure
pe = total potential energy
ke = kinetic energy
eng = total energy (pe + ke)
evdwl = VanderWaal pairwise energy
ecoul = Coulombic pairwise energy
epair = pairwise (evdwl + ecoul)
ebond = bond energy
eangle = angle energy
edihed = dihedral energy
eimp = improper energy
emol = molecular energy (ebond + eangle + edihed + eimp)
elong = long-range kspace energy
etail = VanderWaal long-range tail correction
vol = volume
lx,ly,lz = box lengths in x,y,z
pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor
gke = granular translational kinetic energy (without frozen atoms)
grot = granular rotational kinetic energy (without frozen atoms)
tave, pave, eave, peave = time-averaged temp, press, eng, pe
t_ID = termperature as computed by temperature ID
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>thermo_style multi
thermo_style custom step temp pe eng press vol
thermo_style custom step temp t_left t_right eng
</PRE>
<P><B>Description:</B>
</P>
<P>Set the style in which thermodynamic data is printed to the screen and
log file.
</P>
<P>Style <I>one</I> prints a one-line summary of thermodynamic info that is
the equivalent of "thermo_style custom step temp epair emol eng
press". The line contains only numeric values.
</P>
<P>Style <I>multi</I> prints a multiple-line listing of thermodynamic info
that is the equivalent of "thermo_style custom eng ke temp pe ebond
eangle edihed eimp evdwl ecoul elong press". The listing contains
numeric values and a string ID for each quantity.
</P>
<P>Style <I>granular</I> is used with <A HREF = "atom_style.html">atom style</A> granular
and prints a one-line numeric summary that is the equivalent of
"thermo_style custom step atoms gke grot".
</P>
<P>Style <I>custom</I> is the most general setting and allows you to specify
which of the quantities listed above you want printed on each
thermodynamic timestep.
</P>
<P>Also, all styles except <I>custom</I> have <I>vol</I> added to their list of
outputs as a final printed quantity when the simulation box volume
changes during the simulation.
</P>
<P>All thermodynamic quantities which require a temperature (<I>temp, press,
ke, eng, tave, eave</I>) use the temperature with ID = <I>default</I> that is
defined by LAMMPS (see the <A HREF = "temperature.html">temperature</A> command)
that performs an average over all atoms. This can be changed via the
<A HREF = "thermo_modify.html">thermo_modify</A> command. The exception is the
<I>t_ID</I> quantity which directly specifies which temperature to compute
and print out.
</P>
<P>A long-range tail correction <I>etail</I> for the VanderWaal pairwise
energy will be non-zero only if the <A HREF = "pair_modify.html">pair_modify
tail</A> option is turned on. The <I>etail</I> contribution
is included in <I>evdwl</I>, <I>pe</I>, and <I>eng</I>, and the corresponding tail
correction to the pressure is included in <I>press</I> and <I>pxx</I>, <I>pyy</I>,
etc.
</P>
<P>The time-averaged quantities <I>tave, pave, eave, peave</I> are averaged
over the last N thermodynamic outputs to the screen (not the last N
timesteps), where N is the value set by the <I>window</I> option of the
<A HREF = "thermo_modify.html">thermo_modify</A> command (N = 10 by default).
</P>
<P>The <I>t_ID</I> quantity allows for user-defined temperatures to be printed
with thermodynamic output. For example, if either of the commands
</P>
<PRE>temperature mine all region sphere
fix mine all temp/rescale 100 1.0 1.0 0.1 1.0 region sphere
</PRE>
<P>were used to compute or thermostat the temperature of atoms inside a
spherical geometric region, then the keyword <I>t_mine</I> will print that
temperature as part of thermodynamic output.
</P>
<P>Some fixes also generate quantities that can be appended to these
lists each time thermodyanmic info prints out, if enabled by the
<A HREF = "fix_modify.html">fix_modify</A> command. See invidividual fix commands
for more details, e.g. the <A HREF = "fix_nvt.html">fix nvt</A> and <A HREF = "fix_npt.html">fix
npt</A> commands.
</P>
<P>Options invoked by the <A HREF = "thermo_modify.html">thermo_modify</A> command can
be used to set the one- or multi-line format of the print-out, the
normalization of energy quantities (total or per-atom), and the
numeric precision of each printed value.
</P>
<P><B>Restrictions:</B>
</P>
<P><A HREF = "atom_style.html">Atom style</A> granular cannot compute the usual
temperature and pressure settings because it stores atom masses
differently. The gke and grot settings should be used instead (or use
thermo style granular).
</P>
<P>This command must come after the simulation box is defined by a
<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
<A HREF = "create_box.html">create_box</A> command.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "thermo.html">thermo</A>, <A HREF = "thermo_modify.html">thermo_modify</A>,
<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "temperature.html">temperature</A>
</P>
<P><B>Default:</B>
</P>
<PRE>thermo_style one
</PRE>
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