Syntax:
thermo_style style args
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, vol, lx, ly, lz, pxx, pyy, pzz, pxy, pxz, pyz gke, grot, tave, pave, eave, peave 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 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
Examples:
thermo_style multi thermo_style custom step temp pe eng press vol
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 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.
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 command (N = 10 by default).
Some fixes also generate quantities that can be appended to these lists each time thermodyanmic info prints out if enabled by the fix_modify command. See invidividual fix commands for more details, e.g. the fix nvt and fix npt commands.
Options invoked by the thermo_modify 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 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_restart, or create_box command.
Related commands:
thermo, thermo_modify, fix_modify
Default:
thermo_style one