[lammps-users] Computing autocorrelation functions

Dear LAMMPS users,

Is there anything in LAMMPS that computes the time autocorrelation of
variables? For example, if I want to calculate the atomic velocity
autocorrelation function and average it over thousands of atoms and a
very long time span, is there any way that I can do it within LAMMPS?
While it is possible to do it by brute force postprocessing of dump
files, such files tend to be very large.

Any advice will be greatly appreciated.


You could write a compute to do this provided
you don't need to store lots of old snapshot info.
That would be painful to do in LAMMPS since it
requires lots of memory. If that's what is needed
you'd be better off post-processing it.


2008/6/12 Zhun-Yong ONG <[email protected]>: