Syntax:
compute ID group-ID vacf
Examples:
compute 1 all vacf compute 1 upper vacf
Description:
Define a computation that calculates the velocity auto-correlation function (VACF), averaged over a group of atoms. Each atom's contribution to the VACF is its current velocity vector dotted into its initial velocity vector at the time the compute was specified.
A vector of four quantites is calculated by this compute. The first 3 elements of the vector are vx * vx0 (and similarly for the y and z components), summed and averaged over atoms in the group. Vx is the current x-component of velocity for the atom, vx0 is the initial x-component of velocity for the atom. The 4th element of the vector is the total VACF, i.e. (vx*vx0 + vy*vy0 + vz*vz0), summed and averaged over atoms in the group.
The integral of the VACF versus time is proportional to the diffusion coefficient of the diffusing atoms. This can be computed in the following manner, using the variable trap() function:
compute 2 all vacf fix 5 all vector 1 c_2[4] variable diff equal dt*trap(f_5) thermo_style custom step v_diff
IMPORTANT NOTE: If you want the quantities calculated by this compute to be continuous when running from a restart file, then you should use the same ID for this compute, as in the original run. This is so that the created fix will also have the same ID, and thus be initialized correctly with atom velocities from the restart file.
Output info:
This compute calculates a global vector of length 4, which can be accessed by indices 1-4 by any command that uses global vector values from a compute as input. See this section for an overview of LAMMPS output options.
The vector values are "intensive". The vector values will be in velocity^2 units.
Restrictions: none
Related commands:
Default: none