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< title > units command — LAMMPS documentation< / title >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_intro.html" > 1. Introduction< / a > < / li >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_modify.html" > 10. Modifying & extending LAMMPS< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_python.html" > 11. Python interface to LAMMPS< / a > < / li >
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< li > units command< / li >
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< span id = "index-0" > < / span > < h1 > units command< a class = "headerlink" href = "#units-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > units style
< / pre > < / div >
< / div >
< ul class = "simple" >
< li > style = < em > lj< / em > or < em > real< / em > or < em > metal< / em > or < em > si< / em > or < em > cgs< / em > or < em > electron< / em > or < em > micro< / em > or < em > nano< / em > < / li >
< / ul >
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< h2 > Examples< a class = "headerlink" href = "#examples" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > units metal
units lj
< / pre > < / div >
< / div >
< / div >
< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > This command sets the style of units used for a simulation. It
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determines the units of all quantities specified in the input script
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and data file, as well as quantities output to the screen, log file,
and dump files. Typically, this command is used at the very beginning
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of an input script.< / p >
< p > For all units except < em > lj< / em > , LAMMPS uses physical constants from
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www.physics.nist.gov. For the definition of Kcal in real units,
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LAMMPS uses the thermochemical calorie = 4.184 J.< / p >
< p > The choice you make for units simply sets some internal conversion
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factors within LAMMPS. This means that any simulation you perform for
one choice of units can be duplicated with any other unit setting
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LAMMPS supports. In this context “ duplicate” means the particles will
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have identical trajectories and all output generated by the simulation
will be identical. This will be the case for some number of timesteps
until round-off effects accumulate, since the conversion factors for
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two different unit systems are not identical to infinite precision.< / p >
< p > To perform the same simulation in a different set of units you must
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change all the unit-based input parameters in your input script and
other input files (data file, potential files, etc) correctly to the
new units. And you must correctly convert all output from the new
units to the old units when comparing to the original results. That
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is often not simple to do.< / p >
< hr class = "docutils" / >
< p > For style < em > lj< / em > , all quantities are unitless. Without loss of
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generality, LAMMPS sets the fundamental quantities mass, sigma,
epsilon, and the Boltzmann constant = 1. The masses, distances,
energies you specify are multiples of these fundamental values. The
formulas relating the reduced or unitless quantity (with an asterisk)
to the same quantity with units is also given. Thus you can use the
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mass & sigma & epsilon values for a specific material and convert the
results from a unitless LJ simulation into physical quantities.< / p >
< ul class = "simple" >
< li > mass = mass or m< / li >
< li > distance = sigma, where x* = x / sigma< / li >
< li > time = tau, where t* = t (epsilon / m / sigma^2)^1/2< / li >
< li > energy = epsilon, where E* = E / epsilon< / li >
< li > velocity = sigma/tau, where v* = v tau / sigma< / li >
< li > force = epsilon/sigma, where f* = f sigma / epsilon< / li >
< li > torque = epsilon, where t* = t / epsilon< / li >
< li > temperature = reduced LJ temperature, where T* = T Kb / epsilon< / li >
< li > pressure = reduced LJ pressure, where P* = P sigma^3 / epsilon< / li >
< li > dynamic viscosity = reduced LJ viscosity, where eta* = eta sigma^3 / epsilon / tau< / li >
< li > charge = reduced LJ charge, where q* = q / (4 pi perm0 sigma epsilon)^1/2< / li >
< li > dipole = reduced LJ dipole, moment where < a href = "#id1" > < span class = "problematic" id = "id2" > *< / span > < / a > mu = mu / (4 pi perm0 sigma^3 epsilon)^1/2< / li >
< li > electric field = force/charge, where E* = E (4 pi perm0 sigma epsilon)^1/2 sigma / epsilon< / li >
< li > density = mass/volume, where rho* = rho sigma^dim< / li >
< / ul >
< p > Note that for LJ units, the default mode of thermodyamic output via
the < a class = "reference internal" href = "thermo_style.html" > < em > thermo_style< / em > < / a > command is to normalize energies
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by the number of atoms, i.e. energy/atom. This can be changed via the
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< a class = "reference internal" href = "thermo_modify.html" > < em > thermo_modify norm< / em > < / a > command.< / p >
< p > For style < em > real< / em > , these are the units:< / p >
< ul class = "simple" >
< li > mass = grams/mole< / li >
< li > distance = Angstroms< / li >
< li > time = femtoseconds< / li >
< li > energy = Kcal/mole< / li >
< li > velocity = Angstroms/femtosecond< / li >
< li > force = Kcal/mole-Angstrom< / li >
< li > torque = Kcal/mole< / li >
< li > temperature = Kelvin< / li >
< li > pressure = atmospheres< / li >
< li > dynamic viscosity = Poise< / li >
< li > charge = multiple of electron charge (1.0 is a proton)< / li >
< li > dipole = charge*Angstroms< / li >
< li > electric field = volts/Angstrom< / li >
< li > density = gram/cm^dim< / li >
< / ul >
< p > For style < em > metal< / em > , these are the units:< / p >
< ul class = "simple" >
< li > mass = grams/mole< / li >
< li > distance = Angstroms< / li >
< li > time = picoseconds< / li >
< li > energy = eV< / li >
< li > velocity = Angstroms/picosecond< / li >
< li > force = eV/Angstrom< / li >
< li > torque = eV< / li >
< li > temperature = Kelvin< / li >
< li > pressure = bars< / li >
< li > dynamic viscosity = Poise< / li >
< li > charge = multiple of electron charge (1.0 is a proton)< / li >
< li > dipole = charge*Angstroms< / li >
< li > electric field = volts/Angstrom< / li >
< li > density = gram/cm^dim< / li >
< / ul >
< p > For style < em > si< / em > , these are the units:< / p >
< ul class = "simple" >
< li > mass = kilograms< / li >
< li > distance = meters< / li >
< li > time = seconds< / li >
< li > energy = Joules< / li >
< li > velocity = meters/second< / li >
< li > force = Newtons< / li >
< li > torque = Newton-meters< / li >
< li > temperature = Kelvin< / li >
< li > pressure = Pascals< / li >
< li > dynamic viscosity = Pascal*second< / li >
< li > charge = Coulombs (1.6021765e-19 is a proton)< / li >
< li > dipole = Coulombs*meters< / li >
< li > electric field = volts/meter< / li >
< li > density = kilograms/meter^dim< / li >
< / ul >
< p > For style < em > cgs< / em > , these are the units:< / p >
< ul class = "simple" >
< li > mass = grams< / li >
< li > distance = centimeters< / li >
< li > time = seconds< / li >
< li > energy = ergs< / li >
< li > velocity = centimeters/second< / li >
< li > force = dynes< / li >
< li > torque = dyne-centimeters< / li >
< li > temperature = Kelvin< / li >
< li > pressure = dyne/cm^2 or barye = 1.0e-6 bars< / li >
< li > dynamic viscosity = Poise< / li >
< li > charge = statcoulombs or esu (4.8032044e-10 is a proton)< / li >
< li > dipole = statcoul-cm = 10^18 debye< / li >
< li > electric field = statvolt/cm or dyne/esu< / li >
< li > density = grams/cm^dim< / li >
< / ul >
< p > For style < em > electron< / em > , these are the units:< / p >
< ul class = "simple" >
< li > mass = atomic mass units< / li >
< li > distance = Bohr< / li >
< li > time = femtoseconds< / li >
< li > energy = Hartrees< / li >
< li > velocity = Bohr/atomic time units [1.03275e-15 seconds]< / li >
< li > force = Hartrees/Bohr< / li >
< li > temperature = Kelvin< / li >
< li > pressure = Pascals< / li >
< li > charge = multiple of electron charge (1.0 is a proton)< / li >
< li > dipole moment = Debye< / li >
< li > electric field = volts/cm< / li >
< / ul >
< p > For style < em > micro< / em > , these are the units:< / p >
< ul class = "simple" >
< li > mass = picograms< / li >
< li > distance = micrometers< / li >
< li > time = microseconds< / li >
< li > energy = picogram-micrometer^2/microsecond^2< / li >
< li > velocity = micrometers/microsecond< / li >
< li > force = picogram-micrometer/microsecond^2< / li >
< li > torque = picogram-micrometer^2/microsecond^2< / li >
< li > temperature = Kelvin< / li >
< li > pressure = picogram/(micrometer-microsecond^2)< / li >
< li > dynamic viscosity = picogram/(micrometer-microsecond)< / li >
< li > charge = picocoulombs (1.6021765e-7 is a proton)< / li >
< li > dipole = picocoulomb-micrometer< / li >
< li > electric field = volt/micrometer< / li >
< li > density = picograms/micrometer^dim< / li >
< / ul >
< p > For style < em > nano< / em > , these are the units:< / p >
< ul class = "simple" >
< li > mass = attograms< / li >
< li > distance = nanometers< / li >
< li > time = nanoseconds< / li >
< li > energy = attogram-nanometer^2/nanosecond^2< / li >
< li > velocity = nanometers/nanosecond< / li >
< li > force = attogram-nanometer/nanosecond^2< / li >
< li > torque = attogram-nanometer^2/nanosecond^2< / li >
< li > temperature = Kelvin< / li >
< li > pressure = attogram/(nanometer-nanosecond^2)< / li >
< li > dynamic viscosity = attogram/(nanometer-nanosecond)< / li >
< li > charge = multiple of electron charge (1.0 is a proton)< / li >
< li > dipole = charge-nanometer< / li >
< li > electric field = volt/nanometer< / li >
< li > density = attograms/nanometer^dim< / li >
< / ul >
< p > The units command also sets the timestep size and neighbor skin
distance to default values for each style:< / p >
< ul class = "simple" >
< li > For style < em > lj< / em > these are dt = 0.005 tau and skin = 0.3 sigma.< / li >
< li > For style < em > real< / em > these are dt = 1.0 fmsec and skin = 2.0 Angstroms.< / li >
< li > For style < em > metal< / em > these are dt = 0.001 psec and skin = 2.0 Angstroms.< / li >
< li > For style < em > si< / em > these are dt = 1.0e-8 sec and skin = 0.001 meters.< / li >
< li > For style < em > cgs< / em > these are dt = 1.0e-8 sec and skin = 0.1 cm.< / li >
< li > For style < em > electron< / em > these are dt = 0.001 fmsec and skin = 2.0 Bohr.< / li >
< li > For style < em > micro< / em > these are dt = 2.0 microsec and skin = 0.1 micrometers.< / li >
< li > For style < em > nano< / em > these are dt = 0.00045 nanosec and skin = 0.1 nanometers.< / li >
< / ul >
< / div >
< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > This command cannot be used after the simulation box is defined by a
< a class = "reference internal" href = "read_data.html" > < em > read_data< / em > < / a > or < a class = "reference internal" href = "create_box.html" > < em > create_box< / em > < / a > command.< / p >
< p > < strong > Related commands:< / strong > none< / p >
< / div >
< div class = "section" id = "default" >
< h2 > Default< a class = "headerlink" href = "#default" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > units lj
< / pre > < / div >
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