compute temp/deform/eff command

Syntax

compute ID group-ID temp/deform/eff
  • ID, group-ID are documented in compute command
  • temp/deform/eff = style name of this compute command

Examples

compute myTemp all temp/deform/eff

Description

Define a computation that calculates the temperature of a group of nuclei and electrons in the electron force field model, after subtracting out a streaming velocity induced by the simulation box changing size and/or shape, for example in a non-equilibrium MD (NEMD) simulation. The size/shape change is induced by use of the fix deform command. A compute of this style is created by the fix nvt/sllod/eff command to compute the thermal temperature of atoms for thermostatting purposes. A compute of this style can also be used by any command that computes a temperature, e.g. thermo_modify, fix npt/eff, etc.

The calculation performed by this compute is exactly like that described by the compute temp/deform command, except that the formula for the temperature includes the radial electron velocity contributions, as discussed by the compute temp/eff command. Note that only the translational degrees of freedom for each nuclei or electron are affected by the streaming velocity adjustment. The radial velocity component of the electrons is not affected.

Output info:

This compute calculates a global scalar (the temperature) and a global vector of length 6 (KE tensor), which can be accessed by indices 1-6. These values can be used by any command that uses global scalar or vector values from a compute as input. See the Howto output doc page for an overview of LAMMPS output options.

The scalar value calculated by this compute is “intensive”. The vector values are “extensive”.

The scalar value will be in temperature units. The vector values will be in energy units.

Restrictions

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