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