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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_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>custom</I>

			<LI>args = list of arguments for a particular style

			<PRE> <I>one</I> args = none
			<I>multi</I> args = none
			<I>custom</I> args = list of attributes
			possible attributes = step, elapsed, elaplong, dt, cpu, tpcpu, spcpu,
			atoms, temp, press, pe, ke, etotal, enthalpy,
			evdwl, ecoul, epair, ebond, eangle, edihed, eimp,
			emol, elong, etail,
			vol, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi,
			xy, xz, yz, xlat, ylat, zlat,
			pxx, pyy, pzz, pxy, pxz, pyz,
			fmax, fnorm,
			cella, cellb, cellc, cellalpha, cellbeta, cellgamma,
			c_ID, c_ID[I], c_ID[I][J],
			f_ID, f_ID[I], f_ID[I][J],
			v_name
			step = timestep
			elapsed = timesteps since start of this run
			elaplong = timesteps since start of initial run in a series of runs
			dt = timestep size
			cpu = elapsed CPU time in seconds
			tpcpu = time per CPU second
			spcpu = timesteps per CPU second
			atoms = # of atoms
			temp = temperature
			press = pressure
			pe = total potential energy
			ke = kinetic energy
			etotal = total energy (pe + ke)
			enthalpy = enthalpy (etotal + press*vol)
			evdwl = VanderWaal pairwise energy
			ecoul = Coulombic pairwise energy
			epair = pairwise energy (evdwl + ecoul + elong + etail)
			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 energy long-range tail correction
			vol = volume
			lx,ly,lz = box lengths in x,y,z
			xlo,xhi,ylo,yhi,zlo,zhi = box boundaries
			xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes
			xlat,ylat,zlat = lattice spacings as calculated by <A HREF = "lattice.html">lattice</A> command
			pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor
			fmax = max component of force on any atom in any dimension
			fnorm = length of force vector for all atoms
			cella,cellb,cellc = periodic cell lattice constants a,b,c
			cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
			c_ID = global scalar value calculated by a compute with ID
			c_ID[I] = Ith component of global vector calculated by a compute with ID
			c_ID[I][J] = I,J component of global array calculated by a compute with ID
			f_ID = global scalar value calculated by a fix with ID
			f_ID[I] = Ith component of global vector calculated by a fix with ID
			f_ID[I][J] = I,J component of global array calculated by a fix with ID
			v_name = scalar value calculated by an equal-style variable with name
			</PRE>

			</UL>
			<P><B>Examples:</B>
			</P>
			<PRE>thermo_style multi
			thermo_style custom step temp pe etotal press vol
			thermo_style custom step temp etotal c_myTemp v_abc
			</PRE>
			<P><B>Description:</B>
			</P>
			<P>Set the style and content for printing thermodynamic data 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 etotal
			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 etotal 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>custom</I> is the most general setting and allows you to specify
			which of the keywords listed above you want printed on each
			thermodynamic timestep. Note that the keywords c_ID, f_ID, v_name are
			references to <A HREF = "compute.html">computes</A>, <A HREF = "fix.html">fixes</A>, and
			equal-style <A HREF = "variable.html"">variables</A> that have been defined
			elsewhere in the input script or can even be new styles which users
			have added to LAMMPS (see the <A HREF = "Section_modify.html">Section_modify</A>
			section of the documentation). Thus the <I>custom</I> style provides a
			flexible means of outputting essentially any desired quantity as a
			simulation proceeds.
			</P>
			<P>All styles except <I>custom</I> have <I>vol</I> appended to their list of
			outputs if the simulation box volume changes during the simulation.
			</P>
			<P>The values printed by the various keywords are instantaneous values,
			calculated on the current timestep. Time-averaged quantities, which
			include values from previous timesteps, can be output by using the
			f_ID keyword and accessing a fix that does time-averaging such as the
			<A HREF = "fix_ave_time.html">fix ave/time</A> command.
			</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 thermodynamic output (total values versus per-atom
			values for extensive quantities (ones which scale with the number of
			atoms in the system), and the numeric precision of each printed value.
			</P>
			<P>IMPORTANT NOTE: When you use a "thermo_style" command, all
			thermodynamic settings are restored to their default values, including
			those previously set by a <A HREF = "thermo_modify.html">thermo_modify</A> command.
			Thus if your input script specifies a thermo_style command, you should
			use the thermo_modify command after it.
			</P>
			<HR>

			<P>Several of the thermodynamic quantities require a temperature to be
			computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx", etc. By
			default this is done by using a <I>temperature</I> compute which is created
			when LAMMPS starts up, as if this command had been issued:
			</P>
			<PRE>compute thermo_temp all temp
			</PRE>
			<P>See the <A HREF = "compute_temp.html">compute temp</A> command for details. Note
			that the ID of this compute is <I>thermo_temp</I> and the group is <I>all</I>.
			You can change the attributes of this temperature (e.g. its
			degrees-of-freedom) via the <A HREF = "compute_modify.html">compute_modify</A>
			command. Alternatively, you can directly assign a new compute (that
			calculates temperature) which you have defined, to be used for
			calculating any thermodynamic quantity that requires a temperature.
			This is done via the <A HREF = "thermo_modify.html">thermo_modify</A> command.
			</P>
			<P>Several of the thermodynamic quantities require a pressure to be
			computed: "press", "enthalpy", "pxx", etc. By default this is done by
			using a <I>pressure</I> compute which is created when LAMMPS starts up, as
			if this command had been issued:
			</P>
			<PRE>compute thermo_press all pressure thermo_temp
			</PRE>
			<P>See the <A HREF = "compute_pressure.html">compute pressure</A> command for details.
			Note that the ID of this compute is <I>thermo_press</I> and the group is
			<I>all</I>. You can change the attributes of this pressure via the
			<A HREF = "compute_modify.html">compute_modify</A> command. Alternatively, you can
			directly assign a new compute (that calculates pressure) which you
			have defined, to be used for calculating any thermodynamic quantity
			that requires a pressure. This is done via the
			<A HREF = "thermo_modify.html">thermo_modify</A> command.
			</P>
			<P>Several of the thermodynamic quantities require a potential energy to
			be computed: "pe", "etotal", "ebond", etc. This is done by using a
			<I>pe</I> compute which is created when LAMMPS starts up, as if this
			command had been issued:
			</P>
			<PRE>compute thermo_pe all pe
			</PRE>
			<P>See the <A HREF = "compute_pe.html">compute pe</A> command for details. Note that
			the ID of this compute is <I>thermo_pe</I> and the group is <I>all</I>. You can
			change the attributes of this potential energy via the
			<A HREF = "compute_modify.html">compute_modify</A> command.
			</P>
			<HR>

			<P>The kinetic energy of the system <I>ke</I> is inferred from the temperature
			of the system with 1/2 Kb T of energy for each degree of freedom.
			Thus, using different <A HREF = "compute.html">compute commands</A> for calculating
			temperature, via the <A HREF = "thermo_modify.html">thermo_modify temp</A> command,
			may yield different kinetic energies, since different computes that
			calculate temperature can subtract out different non-thermal
			components of velocity and/or include different degrees of freedom
			(translational, rotational, etc).
			</P>
			<P>The potential energy of the system <I>pe</I> will include contributions
			from fixes if the <A HREF = "fix_modify.html">fix_modify thermo</A> option is set
			for a fix that calculates such a contribution. For example, the <A HREF = "fix_wall.html">fix
			wall/lj93</A> fix calculates the energy of atoms
			interacting with the wall. See the doc pages for "individual fixes"
			to see which ones contribute.
			</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>etotal</I>, and the corresponding tail
			correction to the pressure is included in <I>press</I> and <I>pxx</I>, <I>pyy</I>,
			etc.
			</P>
			<HR>

			<P>The <I>step</I>, <I>elapsed</I>, and <I>elaplong</I> keywords refer to timestep
			count. <I>Step</I> is the current timestep, or iteration count when a
			<A HREF = "minimize.html">minimization</A> is being performed. <I>Elapsed</I> is the
			number of timesteps elapsed since the beginning of this run.
			<I>Elaplong</I> is the number of timesteps elapsed since the beginning of
			an initial run in a series of runs. See the <I>start</I> and <I>stop</I>
			keywords for the <A HREF = "run.html">run</A> for info on how to invoke a series of
			runs that keep track of an initial starting time. If these keywords
			are not used, then <I>elapsed</I> and <I>elaplong</I> are the same value.
			</P>
			<P>The <I>cpu</I> keyword is elapsed CPU seconds since the beginning of this
			run. The <I>tpcpu</I> and <I>spcpu</I> keywords are measures of how fast your
			simulation is currently running. The <I>tpcpu</I> keyword is simulation
			time per CPU second, where simulation time is in time
			<A HREF = "units.html">units</A>. E.g. for metal units, the <I>tpcpu</I> value would be
			picoseconds per CPU second. The <I>spcpu</I> keyword is the number of
			timesteps per CPU second. Both quantities are on-the-fly metrics,
			measured relative to the last time they were invoked. Thus if you are
			printing out thermodyamic output every 100 timesteps, the two keywords
			will continually output the time and timestep rate for the last 100
			steps. The <I>tpcpu</I> keyword does not attempt to track any changes in
			timestep size, e.g. due to using the <A HREF = "fix_dt_reset.html">fix dt/reset</A>
			command.
			</P>
			<P>The <I>fmax</I> and <I>fnorm</I> keywords are useful for monitoring the progress
			of an <A HREF = "minimize.html">energy minimization</A>. The <I>fmax</I> keyword
			calculates the maximum force in any dimension on any atom in the
			system, or the infinity-norm of the force vector for the system. The
			<I>fnorm</I> keyword calculates the 2-norm or length of the force vector.
			</P>
			<P>The keywords <I>cella</I>, <I>cellb</I>, <I>cellc</I>, <I>cellalpha</I>, <I>cellbeta</I>,
			<I>cellgamma</I>, correspond to the usual crystallographic quantities that
			define the periodic unit cell of a crystal. See <A HREF = "Section_howto.html#howto_12">this
			section</A> of the doc pages for a geometric
			description of triclinic periodic cells, including a precise defintion
			of these quantities in terms of the internal LAMMPS cell dimensions
			<I>lx</I>, <I>ly</I>, <I>lz</I>, <I>yz</I>, <I>xz</I>, <I>xy</I>,
			</P>
			<HR>

			<P>The <I>c_ID</I> and <I>c_ID[I]</I> and <I>c_ID[I][J]</I> keywords allow global
			values calculated by a compute to be output. As discussed on the
			<A HREF = "compute.html">compute</A> doc page, computes can calculate global,
			per-atom, or local values. Only global values can be referenced by
			this command. However, per-atom compute values can be referenced in a
			<A HREF = "variable.html">variable</A> and the variable referenced by thermo_style
			custom, as discussed below.
			</P>
			<P>The ID in the keyword should be replaced by the actual ID of a compute
			that has been defined elsewhere in the input script. See the
			<A HREF = "compute.html">compute</A> command for details. If the compute calculates
			a global scalar, vector, or array, then the keyword formats with 0, 1,
			or 2 brackets will reference a scalar value from the compute.
			</P>
			<P>Note that some computes calculate "intensive" global quantities like
			temperature; others calculate "extensive" global quantities like
			kinetic energy that are summed over all atoms in the compute group.
			Intensive quantities are printed directly without normalization by
			thermo_style custom. Extensive quantities may be normalized by the
			total number of atoms in the simulation (NOT the number of atoms in
			the compute group) when output, depending on the <A HREF = "thermo_modify.html">thermo_modify
			norm</A> option being used.
			</P>
			<P>The <I>f_ID</I> and <I>f_ID[I]</I> and <I>f_ID[I][J]</I> keywords allow global
			values calculated by a fix to be output. As discussed on the
			<A HREF = "fix.html">fix</A> doc page, fixes can calculate global, per-atom, or
			local values. Only global values can be referenced by this command.
			However, per-atom fix values can be referenced in a
			<A HREF = "variable.html">variable</A> and the variable referenced by thermo_style
			custom, as discussed below.
			</P>
			<P>The ID in the keyword should be replaced by the actual ID of a fix
			that has been defined elsewhere in the input script. See the
			<A HREF = "fix.html">fix</A> command for details. If the fix calculates a global
			scalar, vector, or array, then the keyword formats with 0, 1, or 2
			brackets will reference a scalar value from the fix.
			</P>
			<P>Note that some fixes calculate "intensive" global quantities like
			timestep size; others calculate "extensive" global quantities like
			energy that are summed over all atoms in the fix group. Intensive
			quantities are printed directly without normalization by thermo_style
			custom. Extensive quantities may be normalized by the total number of
			atoms in the simulation (NOT the number of atoms in the fix group)
			when output, depending on the <A HREF = "thermo_modify.html">thermo_modify norm</A>
			option being used.
			</P>
			<P>The <I>v_name</I> keyword allow the current value of a variable to be
			output. The name in the keyword should be replaced by the variable
			name that has been defined elsewhere in the input script. Only
			equal-style variables can be referenced. See the
			<A HREF = "variable.html">variable</A> command for details. Variables of style
			<I>equal</I> can reference per-atom properties or thermodynamic keywords,
			or they can invoke other computes, fixes, or variables when evaluated,
			so this is a very general means of creating thermodynamic output.
			</P>
			<P>See <A HREF = "Section_modify.html">Section_modify</A> for information on how to add
			new compute and fix styles to LAMMPS to calculate quantities that can
			then be referenced with these keywords to generate thermodynamic
			output.
			</P>
			<HR>

			<P><B>Restrictions:</B>
			</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 = "compute_temp.html">compute temp</A>,
			<A HREF = "compute_pressure.html">compute pressure</A>
			</P>
			<P><B>Default:</B>
			</P>
			<PRE>thermo_style one
			</PRE>
			</HTML>

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