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lammps/doc/thermo_style.txt
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thermo_style.txt
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
thermo_style command :h3
[Syntax:]
thermo_style style args :pre
style = {one} or {multi} or {granular} or {custom} :ulb,l
args = list of arguments for a particular style :l
{one} args = none
{multi} args = none
{granular} args = none
{custom} 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
:ule
[Examples:]
thermo_style multi
thermo_style custom step temp pe eng press vol
thermo_style custom step temp t_left t_right eng :pre
[Description:]
Set the style in which thermodynamic data is printed to the screen and
log file.
Style {one} 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.
Style {multi} 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.
Style {granular} is used with "atom style"_atom_style.html granular
and prints a one-line numeric summary that is the equivalent of
"thermo_style custom step atoms gke grot".
Style {custom} is the most general setting and allows you to specify
which of the quantities listed above you want printed on each
thermodynamic timestep.
Also, all styles except {custom} have {vol} added to their list of
outputs as a final printed quantity when the simulation box volume
changes during the simulation.
All thermodynamic quantities which require a temperature ({temp, press,
ke, eng, tave, eave}) use the temperature with ID = {default} that is
defined by LAMMPS (see the "temperature"_temperature.html command)
that performs an average over all atoms. This can be changed via the
"thermo_modify"_thermo_modify.html command. The exception is the
{t_ID} quantity which directly specifies which temperature to compute
and print out.
A long-range tail correction {etail} for the VanderWaal pairwise
energy will be non-zero only if the "pair_modify
tail"_pair_modify.html option is turned on. The {etail} contribution
is included in {evdwl}, {pe}, and {eng}, and the corresponding tail
correction to the pressure is included in {press} and {pxx}, {pyy},
etc.
The time-averaged quantities {tave, pave, eave, peave} are averaged
over the last N thermodynamic outputs to the screen (not the last N
timesteps), where N is the value set by the {window} option of the
"thermo_modify"_thermo_modify.html command (N = 10 by default).
The {t_ID} quantity allows for user-defined temperatures to be printed
with thermodynamic output. For example, if either of the commands
temperature mine all region sphere
fix mine all temp/rescale 100 1.0 1.0 0.1 1.0 region sphere :pre
were used to compute or thermostat the temperature of atoms inside a
spherical geometric region, then the keyword {t_mine} will print that
temperature as part of thermodynamic output.
Some fixes also generate quantities that can be appended to these
lists each time thermodyanmic info prints out, if enabled by the
"fix_modify"_fix_modify.html command. See invidividual fix commands
for more details, e.g. the "fix nvt"_fix_nvt.html and "fix
npt"_fix_npt.html commands.
Options invoked by the "thermo_modify"_thermo_modify.html 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.
[Restrictions:]
"Atom style"_atom_style.html 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).
This command must come after the simulation box is defined by a
"read_data"_read_data.html, "read_restart"_read_restart.html, or
"create_box"_create_box.html command.
[Related commands:]
"thermo"_thermo.html, "thermo_modify"_thermo_modify.html,
"fix_modify"_fix_modify.html, "temperature"_temperature.html
[Default:]
thermo_style one :pre
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