Compute VACF

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1

Dear LAMMPS Users and Developers,

I have a question about the usage of the compute vacf. According to the documentation " 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". As I know I need to output data for a short period of times to have correlated velocities. For example in a 100,000 time step simulation if I want to output them every 1000 time steps, how can I make LAMMPS to restart the compute time, for example after time 1000, the compute should consider 1001 at t(0) and start to calculate the VACF again.
I really appreciate you help in this regards.

Best,
Banan

2

You could convert your long run to a loop

of 1000-step runs and re-define the compute

within the loop. This will cause it to store

a new set of velocities every 1000 steps.

Steve

3

Dear Steve,

Thank you for your response, is there any way to create a loop run in LAMMPS?

Best,
Banan

4

Dear Steve,

Thank you for your response, is there any way to create a loop run in
LAMMPS?

of course. just check out the documentation, e.g. here:
http://lammps.sandia.gov/doc/jump.html

5

Dear Axel and Steve,

Thank you for your help.

Best,
Banan