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LAMMPS Thermo Style Command Guide

This document describes the thermo_style command in LAMMPS, which controls the output of thermodynamic data during simulations. It lists the possible styles (one, multi, custom), arguments for each style, and keywords that can be used for custom output, including simulation properties like step, temperature, pressure, energies, volume, and custom vector/array values.

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95 views7 pages

LAMMPS Thermo Style Command Guide

This document describes the thermo_style command in LAMMPS, which controls the output of thermodynamic data during simulations. It lists the possible styles (one, multi, custom), arguments for each style, and keywords that can be used for custom output, including simulation properties like step, temperature, pressure, energies, volume, and custom vector/array values.

Uploaded by

Anonymous gJJfTR
Copyright
© All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Input files for LAMMPS

[Link]
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thermo_style command ([Link])

Syntax

thermo_style style args


 style = one or multi or custom
 args = list of arguments for a particular style

one args = none

multi args = none

custom args = list of keywords

possible keywords = step, elapsed, elaplong, dt, time,

cpu, tpcpu, spcpu, cpuremain, part, timeremain,

atoms, temp, press, pe, ke, etotal, enthalpy,

evdwl, ecoul, epair, ebond, eangle, edihed, eimp,


emol, elong, etail,

vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi,

xy, xz, yz, xlat, ylat, zlat,

bonds, angles, dihedrals, impropers,

pxx, pyy, pzz, pxy, pxz, pyz,

fmax, fnorm, nbuild, ndanger,

cella, cellb, cellc, cellalpha, cellbeta, cellgamma,

v_name, v_name[I]

step = timestep

elapsed = timesteps since start of this run

elaplong = timesteps since start of initial run in a series of runs

dt = timestep size

time = simulation time

cpu = elapsed CPU time in seconds since start of this run

tpcpu = time per CPU second

spcpu = timesteps per CPU second

cpuremain = estimated CPU time remaining in run

part = which partition (0 to Npartition-1) this is

timeremain = remaining time in seconds on timer timeout.

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 (includes etail)

ecoul = Coulombic pairwise energy

epair = pairwise energy (evdwl + ecoul + elong)

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

density = mass density of system

Examples
thermo_style multi

thermo_style custom step temp pe etotal press vol

thermo_style custom step temp etotal c_myTemp v_abc

thermo_style custom step temp etotal c_myTemp[*] v_abc


Output files

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