\(\renewcommand{\AA}{\text{Å}}\)

fix temp/rescale/eff command

Syntax

fix ID group-ID temp/rescale/eff N Tstart Tstop window fraction

  • ID, group-ID are documented in fix command

  • temp/rescale/eff = style name of this fix command

  • N = perform rescaling every N steps

  • Tstart,Tstop = desired temperature at start/end of run (temperature units)

  • window = only rescale if temperature is outside this window (temperature units)

  • fraction = rescale to target temperature by this fraction

Examples

fix 3 flow temp/rescale/eff 10 1.0 100.0 0.02 1.0

Description

Reset the temperature of a group of nuclei and electrons in the electron force field model by explicitly rescaling their velocities.

The operation of this fix is exactly like that described by the fix temp/rescale command, except that the rescaling is also applied to the radial electron velocity for electron particles.

Restart, fix_modify, output, run start/stop, minimize info

No information about this fix is written to binary restart files.

The fix_modify temp option is supported by this fix. You can use it to assign a temperature compute you have defined to this fix which will be used in its thermostatting procedure, as described above. For consistency, the group used by this fix and by the compute should be the same.

The cumulative energy change in the system imposed by this fix is included in the thermodynamic output keywords ecouple and econserve. See the thermo_style doc page for details.

This fix computes a global scalar which can be accessed by various output commands. The scalar is the same cumulative energy change due to this fix described in the previous paragraph. The scalar value calculated by this fix is “extensive”.

This fix can ramp its target temperature over multiple runs, using the start and stop keywords of the run command. See the run command for details of how to do this.

This fix is not invoked during energy minimization.

Restrictions

This fix is part of the EFF package. It is only enabled if LAMMPS was built with that package. See the Build package page for more info.

Default

none